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Er3MgRh4

Alexandria ALEX

Alex-ID: agm017331470 · Space group: I4/mmm (#139)

Basic Information

Formula
Er3MgRh4
Alex-ID
agm017331470
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.66
ų
Cell a
7.4390
Å
Cell b
7.4390
Å
Cell c
7.4390
Å
α angle
143.07
°
β angle
143.07
°
γ angle
53.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3MgRh4
Er
3.00 · 37.5%
Mg
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.8613
eV/atom
Corrected total energy
-51.5792
eV
Raw total energy
-51.5792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Er2MgRh3 Er4MgRh5

Computed at

2024-12-28 04:43:43

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017331470).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017331470
data_agm017331470
_cell_length_a     7.43904
_cell_length_b     7.43904
_cell_length_c     7.43904
_cell_angle_alpha  143.07440
_cell_angle_beta   143.07440
_cell_angle_gamma  53.21366
_cell_volume       147.66005
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.24515 0.24515 0.00000 1.00000
  Er3 Er 0.75485 0.75485 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.37680 0.87680 0.50000 1.00000
  Rh2 Rh 0.62320 0.12320 0.50000 1.00000
  Rh3 Rh 0.12320 0.62320 0.50000 1.00000
  Rh4 Rh 0.87680 0.37680 0.50000 1.00000
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